4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide

C29H27F3N2O4S — CID 58920651

IUPAC4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide
SMILESC=C(OC)c1cc(S(=O)(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccc(C)cn2)oc1C
InChIInChI=1S/C29H27F3N2O4S/c1-19-13-14-26(33-18-19)28(17-22-9-6-5-7-10-22,23-11-8-12-24(15-23)29(30,31)32)34-39(35,36)27-16-25(20(2)37-4)21(3)38-27/h5-16,18,34H,2,17H2,1,3-4H3
InChIKeyASMMRTCVHJCJOG-UHFFFAOYSA-N
MW556.61 g/mol
LogP6.39
Rot. Bonds9

About 4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide

4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide (PubChem CID 58920651) has the molecular formula C29H27F3N2O4S and a molecular weight of 556.61 g/mol. Its IUPAC name is 4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide.

Molecular Properties

Compound Name4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide
PubChem CID58920651
Molecular FormulaC29H27F3N2O4S
Molecular Weight556.61 g/mol
Exact Mass556.16
IUPAC Name4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide
SMILESC=C(OC)c1cc(S(=O)(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccc(C)cn2)oc1C
InChIInChI=1S/C29H27F3N2O4S/c1-19-13-14-26(33-18-19)28(17-22-9-6-5-7-10-22,23-11-8-12-24(15-23)29(30,31)32)34-39(35,36)27-16-25(20(2)37-4)21(3)38-27/h5-16,18,34H,2,17H2,1,3-4H3
InChIKeyASMMRTCVHJCJOG-UHFFFAOYSA-N
XLogP6.39
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide?
The IUPAC name of 4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide (CID 58920651) is 4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide.
What is the SMILES notation for 4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide?
The canonical SMILES for 4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide is C=C(OC)c1cc(S(=O)(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccc(C)cn2)oc1C.
What is the InChIKey of 4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide?
The InChIKey is ASMMRTCVHJCJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O4S/c1-19-13-14-26(33-18-19)28(17-22-9-6-5-7-10-22,23-11-8-12-24(15-23)29(30,31)32)34-39(35,36)27-16-25(20(2)37-4)21(3)38-27/h5-16,18,34H,2,17H2,1,3-4H3.
What are the key properties of 4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide?
4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide has a molecular weight of 556.61 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxyethenyl)-5-methyl-N-[1-(5-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-sulfonamide is sourced from PubChem (CID 58920651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).